4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one

C19H25F3N4O — CID 69181235

IUPAC4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one
SMILESCC(C)[C@]1(n2c(=O)c3c(c4cnn(CC(F)(F)F)c42)CCCC3)CCCN1
InChIInChI=1S/C19H25F3N4O/c1-12(2)18(8-5-9-23-18)26-16-15(10-24-25(16)11-19(20,21)22)13-6-3-4-7-14(13)17(26)27/h10,12,23H,3-9,11H2,1-2H3/t18-/m1/s1
InChIKeyMRMNQKTZOYVXKE-GOSISDBHSA-N
MW382.43 g/mol
LogP3.33
Rot. Bonds3

About 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one

4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 69181235) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one
PubChem CID69181235
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one
SMILESCC(C)[C@]1(n2c(=O)c3c(c4cnn(CC(F)(F)F)c42)CCCC3)CCCN1
InChIInChI=1S/C19H25F3N4O/c1-12(2)18(8-5-9-23-18)26-16-15(10-24-25(16)11-19(20,21)22)13-6-3-4-7-14(13)17(26)27/h10,12,23H,3-9,11H2,1-2H3/t18-/m1/s1
InChIKeyMRMNQKTZOYVXKE-GOSISDBHSA-N
XLogP3.33
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one (CID 69181235) is 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one is CC(C)[C@]1(n2c(=O)c3c(c4cnn(CC(F)(F)F)c42)CCCC3)CCCN1.
What is the InChIKey of 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is MRMNQKTZOYVXKE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-12(2)18(8-5-9-23-18)26-16-15(10-24-25(16)11-19(20,21)22)13-6-3-4-7-14(13)17(26)27/h10,12,23H,3-9,11H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one?
4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 382.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-propan-2-ylpyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 69181235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).